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MMsINC code: MMs02121085

Type: Tautomer
Formula: C₁₂H₁₇ClN+

SMILES:

Clc1ccc(cc1)CC([NH2+]C1CC1)C

InChI:

InChI=1/C12H16ClN/c1-9(14-12-6-7-12)8-10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5902 kcal/mol

Physical Properties
Molecular Weight: 210.728 g/mol	logS: -2.77634	SlogP: 1.99677	Reactive groups: 0

Topological Properties
Globularity: 0.165449	Sterimol/B1: 2.51963	Sterimol/B2: 3.68986	Sterimol/B3: 3.77206
Sterimol/B4: 6.52452	Sterimol/L: 13.2492

Surface and Volume Properties
Accessible surface: 449.352	Positive charged surface: 266.083	Negative charged surface: 183.269	Volume: 222.75
Hydrophobic surface: 383.599	Hydrophilic surface: 65.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02121084
KEYORGANICS-ZINC04073038